6-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 484058
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H18N4O5/c1-10-15(23)21(11-3-5-12(26-2)6-4-11)8-7-20(10)16(24)13-9-14(22)19-17(25)18-13/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,22,25)
• InChIKey: NZFCJWJOPSFHQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.812074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5715451
• LogD (pH = 7.4): -0.5876424
• Log P: -0.5713357
• 摩尔折射率: 91.3561 cm^3
• 极化性: 34.510906 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 3